N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide

C25H22N4O4 — CID 2440380

IUPACN-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C25H22N4O4/c1-2-33-19-13-11-18(12-14-19)27-24(31)16-7-9-17(10-8-16)26-23(30)15-22-20-5-3-4-6-21(20)25(32)29-28-22/h3-14H,2,15H2,1H3,(H,26,30)(H,27,31)(H,29,32)
InChIKeySZLYOLLBCHVPIK-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.76
Rot. Bonds7

About N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide

N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide (PubChem CID 2440380) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide
PubChem CID2440380
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC NameN-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C25H22N4O4/c1-2-33-19-13-11-18(12-14-19)27-24(31)16-7-9-17(10-8-16)26-23(30)15-22-20-5-3-4-6-21(20)25(32)29-28-22/h3-14H,2,15H2,1H3,(H,26,30)(H,27,31)(H,29,32)
InChIKeySZLYOLLBCHVPIK-UHFFFAOYSA-N
XLogP3.76
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide (CID 2440380) is N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide?
The InChIKey is SZLYOLLBCHVPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-2-33-19-13-11-18(12-14-19)27-24(31)16-7-9-17(10-8-16)26-23(30)15-22-20-5-3-4-6-21(20)25(32)29-28-22/h3-14H,2,15H2,1H3,(H,26,30)(H,27,31)(H,29,32).
What are the key properties of N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide?
N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide has a molecular weight of 442.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 2440380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).